CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-462.067531
Energy at 298.15K	-462.075886
HF Energy	-462.067531
Nuclear repulsion energy	614.592767

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3105	13.40
2	A₁	3222	3080	10.75
3	A₁	3203	3062	24.03
4	A₁	3195	3055	0.01
5	A₁	1693	1618	0.45
6	A₁	1678	1604	0.15
7	A₁	1580	1510	13.24
8	A₁	1485	1419	38.81
9	A₁	1469	1404	0.86
10	A₁	1409	1347	1.37
11	A₁	1288	1231	1.04
12	A₁	1220	1167	2.43
13	A₁	1104	1055	12.47
14	A₁	1069	1022	1.65
15	A₁	1039	993	1.04
16	A₁	825	788	0.72
17	A₁	678	648	0.44
18	A₁	567	542	3.00
19	A₁	428	409	1.83
20	A₂	999	955	0.00
21	A₂	973	930	0.00
22	A₂	940	898	0.00
23	A₂	767	733	0.00
24	A₂	687	657	0.00
25	A₂	594	568	0.00
26	A₂	378	362	0.00
27	A₂	212	203	0.00
28	B₁	1004	960	1.67
29	B₁	950	908	4.04
30	B₁	874	836	28.69
31	B₁	798	763	48.29
32	B₁	765	732	58.36
33	B₁	621	594	0.63
34	B₁	467	447	0.02
35	B₁	230	220	4.75
36	B₁	158	151	6.87
37	B₂	3227	3085	1.22
38	B₂	3221	3079	37.36
39	B₂	3203	3062	5.20
40	B₂	3195	3055	0.13
41	B₂	1706	1631	2.46
42	B₂	1546	1478	16.86
43	B₂	1519	1453	12.10
44	B₂	1433	1370	4.48
45	B₂	1337	1279	0.27
46	B₂	1262	1206	4.25
47	B₂	1238	1184	3.10
48	B₂	1184	1132	9.65
49	B₂	1122	1073	1.61
50	B₂	1042	996	0.02
51	B₂	883	844	4.01
52	B₂	699	669	0.12
53	B₂	522	499	1.25
54	B₂	472	452	1.30

Unscaled Zero Point Vibrational Energy (zpe) 35312.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 33758.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVTZ

A	B	C
0.05097	0.04122	0.02279

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.137
C2	0.000	1.247
C3	1.274	1.868
C4	-1.274	1.868
C5	1.152	-0.942
C6	-1.152	-0.942
C7	2.409	1.097
C8	-2.409	1.097
C9	2.370	-0.320
C10	-2.370	-0.320
C11	0.675	-2.332
C12	-0.675	-2.332
H13	3.374	1.585
H14	-3.374	1.585
H15	1.353	2.947
H16	-1.353	2.947
H17	3.297	-0.877
H18	-3.297	-0.877
H19	1.308	-3.205
H20	-1.308	-3.205

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.3839	2.3749	2.3749	1.4055	1.4055	2.7065	2.7065	2.3767	2.3767	2.2962	2.2962	3.7879	3.7879	3.3675	3.3675	3.3793	3.3793	3.3355	3.3355
C2	1.3839		1.4169	1.4169	2.4740	2.4740	2.4137	2.4137	2.8412	2.8412	3.6418	3.6418	3.3909	3.3909	2.1726	2.1726	3.9222	3.9222	4.6405	4.6405
C3	2.3749	1.4169		2.5478	2.8126	3.7121	1.3721	3.7627	2.4470	4.2499	4.2416	4.6293	2.1191	4.6565	1.0822	2.8403	3.4098	5.3318	5.0728	5.6919
C4	2.3749	1.4169	2.5478		3.7121	2.8126	3.7627	1.3721	4.2499	2.4470	4.6293	4.2416	4.6565	2.1191	2.8403	1.0822	5.3318	3.4098	5.6919	5.0728
C5	1.4055	2.4740	2.8126	3.7121		2.3035	2.3956	4.1033	1.3675	3.5758	1.4687	2.2949	3.3653	5.1836	3.8944	4.6261	2.1465	4.4494	2.2682	3.3421
C6	1.4055	2.4740	3.7121	2.8126	2.3035		4.1033	2.3956	3.5758	1.3675	2.2949	1.4687	5.1836	3.3653	4.6261	3.8944	4.4494	2.1465	3.3421	2.2682
C7	2.7065	2.4137	1.3721	3.7627	2.3956	4.1033		4.8181	1.4177	4.9843	3.8420	4.6113	1.0814	5.8036	2.1300	4.1926	2.1645	6.0380	4.4406	5.6853
C8	2.7065	2.4137	3.7627	1.3721	4.1033	2.3956	4.8181		4.9843	1.4177	4.6113	3.8420	5.8036	1.0814	4.1926	2.1300	6.0380	2.1645	5.6853	4.4406
C9	2.3767	2.8412	2.4470	4.2499	1.3675	3.5758	1.4177	4.9843		4.7392	2.6300	3.6488	2.1538	6.0514	3.4216	4.9533	1.0818	5.6941	3.0739	4.6739
C10	2.3767	2.8412	4.2499	2.4470	3.5758	1.3675	4.9843	1.4177	4.7392		3.6488	2.6300	6.0514	2.1538	4.9533	3.4216	5.6941	1.0818	4.6739	3.0739
C11	2.2962	3.6418	4.2416	4.6293	1.4687	2.2949	3.8420	4.6113	2.6300	3.6488		1.3498	4.7564	5.6331	5.3218	5.6546	2.9987	4.2300	1.0788	2.1667
C12	2.2962	3.6418	4.6293	4.2416	2.2949	1.4687	4.6113	3.8420	3.6488	2.6300	1.3498		5.6331	4.7564	5.6546	5.3218	4.2300	2.9987	2.1667	1.0788
H13	3.7879	3.3909	2.1191	4.6565	3.3653	5.1836	1.0814	5.8036	2.1538	6.0514	4.7564	5.6331		6.7481	2.4368	4.9197	2.4631	7.1110	5.2166	6.6981
H14	3.7879	3.3909	4.6565	2.1191	5.1836	3.3653	5.8036	1.0814	6.0514	2.1538	5.6331	4.7564	6.7481		4.9197	2.4368	7.1110	2.4631	6.6981	5.2166
H15	3.3675	2.1726	1.0822	2.8403	3.8944	4.6261	2.1300	4.1926	3.4216	4.9533	5.3218	5.6546	2.4368	4.9197		2.7067	4.2896	6.0208	6.1521	6.7029
H16	3.3675	2.1726	2.8403	1.0822	4.6261	3.8944	4.1926	2.1300	4.9533	3.4216	5.6546	5.3218	4.9197	2.4368	2.7067		6.0208	4.2896	6.7029	6.1521
H17	3.3793	3.9222	3.4098	5.3318	2.1465	4.4494	2.1645	6.0380	1.0818	5.6941	2.9987	4.2300	2.4631	7.1110	4.2896	6.0208		6.5944	3.0623	5.1601
H18	3.3793	3.9222	5.3318	3.4098	4.4494	2.1465	6.0380	2.1645	5.6941	1.0818	4.2300	2.9987	7.1110	2.4631	6.0208	4.2896	6.5944		5.1601	3.0623
H19	3.3355	4.6405	5.0728	5.6919	2.2682	3.3421	4.4406	5.6853	3.0739	4.6739	1.0788	2.1667	5.2166	6.6981	6.1521	6.7029	3.0623	5.1601		2.6157
H20	3.3355	4.6405	5.6919	5.0728	3.3421	2.2682	5.6853	4.4406	4.6739	3.0739	2.1667	1.0788	6.6981	5.2166	6.7029	6.1521	5.1601	3.0623	2.6157

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.967	C1	C2	C4	115.967
C1	C5	C9	117.975	C1	C5	C11	106.026
C1	C6	C10	117.975	C1	C6	C12	106.026
C2	C1	C5	124.971	C2	C1	C6	124.971
C2	C3	C7	119.856	C2	C3	H15	120.179
C2	C4	C8	119.856	C2	C4	H16	120.179
C3	C2	C4	128.066	C3	C7	C9	122.582
C3	C7	H13	118.994	C4	C8	H14	118.994
C4	C8	H18	148.404	C5	C1	C6	110.058
C5	C9	C7	118.649	C5	C9	H17	121.979
C5	C11	C12	108.945	C5	C11	H19	125.130
C6	C10	C8	118.649	C6	C10	H18	121.979
C6	C12	C11	108.945	C6	C12	H20	125.130
C7	C3	H15	119.965	C7	C9	H17	119.372
C8	C4	H16	119.965	C8	C10	H18	119.372
C9	C5	C11	135.999	C9	C7	H13	118.424
C10	C6	C12	135.999	C10	C8	H14	118.424
C11	C12	H20	125.925	C12	C11	H19	125.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.059
2	C	0.074
3	C	-0.124
4	C	-0.124
5	C	0.027
6	C	0.027
7	C	-0.124
8	C	-0.124
9	C	-0.120
10	C	-0.120
11	C	-0.175
12	C	-0.175
13	H	0.112
14	H	0.112
15	H	0.109
16	H	0.109
17	H	0.107
18	H	0.107
19	H	0.119
20	H	0.119

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.239	0.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-74.243	0.000	0.000
y	0.000	-58.808	0.000
z	0.000	0.000	-60.534

Traceless
	x	y	z
x	-14.573	0.000	0.000
y	0.000	8.581	0.000
z	0.000	0.000	5.992

Polar
3z²-r²	11.984
x²-y²	-15.436
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.668	0.000	0.000
y	0.000	26.426	0.000
z	0.000	0.000	22.776

<r²> (average value of r²) Å²

<r²>	457.884
(<r²>)^1/2	21.398

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C12H8 (Acenaphthylene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)